Simple reaction to prepare a heat-resistant and insensitive explosive (2-nitro-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine) and its derivatives.

[Display omitted] • An energetic molecule (NTTD) was obtained by one-step reaction with high yield. • NTTD can act as a heat-resistant and insensitive explosive. • The reaction has many advantages, which are conducive to large-scale preparation. • The derivatives of NTTD were synthesized through simple derivatization reactions. Low cost, high yield, good safety, and simple synthesis process are the problems that must be solved in the engineering preparation of energetic compounds, even beyond the pursuit of high energy level to some extent. In this work, a novel 5,6-fused energetic molecule 2-nitro-[1,2,4]triazolo[1,5- a ][1,3,5] triazine-5,7-diamine (NTTD) was designed and easily obtained. By the introduction of oxidants (HNO 3 and HClO 4) and high-energy groups (–NHNO 2), the derivatives of NTTD were prepared, some of which exhibited good comprehensive properties. Importantly, NTTD features excellent thermostability and low mechanical sensitivities. The whole preparation process has advantages of simple operation, short time, cheap and simple reagents, good repeatability, and high yield, which are conducive to large-scale preparation, indicating that NTTD can be a potential candidate of heat-resistant and insensitive explosives. [ABSTRACT FROM AUTHOR]